Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -210.713027 |
Energy at 298.15K | -210.720300 |
HF Energy | -209.994341 |
Nuclear repulsion energy | 153.451392 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3146 | 2996 | 27.12 | |||
2 | A' | 3082 | 2935 | 24.95 | |||
3 | A' | 3075 | 2928 | 0.14 | |||
4 | A' | 3063 | 2917 | 19.50 | |||
5 | A' | 2348 | 2236 | 1.59 | |||
6 | A' | 1559 | 1484 | 6.11 | |||
7 | A' | 1545 | 1471 | 1.48 | |||
8 | A' | 1529 | 1456 | 2.70 | |||
9 | A' | 1470 | 1400 | 2.67 | |||
10 | A' | 1438 | 1370 | 1.82 | |||
11 | A' | 1341 | 1277 | 1.31 | |||
12 | A' | 1148 | 1094 | 2.55 | |||
13 | A' | 1088 | 1036 | 0.02 | |||
14 | A' | 978 | 932 | 2.57 | |||
15 | A' | 901 | 858 | 2.01 | |||
16 | A' | 523 | 498 | 0.85 | |||
17 | A' | 352 | 335 | 0.08 | |||
18 | A' | 165 | 157 | 6.30 | |||
19 | A" | 3142 | 2992 | 52.11 | |||
20 | A" | 3126 | 2977 | 0.20 | |||
21 | A" | 3109 | 2961 | 0.03 | |||
22 | A" | 1549 | 1475 | 7.99 | |||
23 | A" | 1360 | 1295 | 0.03 | |||
24 | A" | 1297 | 1235 | 0.04 | |||
25 | A" | 1163 | 1108 | 0.10 | |||
26 | A" | 900 | 857 | 0.13 | |||
27 | A" | 760 | 724 | 3.19 | |||
28 | A" | 373 | 355 | 0.63 | |||
29 | A" | 248 | 237 | 0.00 | |||
30 | A" | 100 | 95 | 4.15 |
A | B | C |
---|---|---|
0.79285 | 0.07477 | 0.07104 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -2.626 | 0.345 | 0.000 |
C2 | -1.466 | 0.482 | 0.000 |
C3 | 0.000 | 0.636 | 0.000 |
C4 | 0.730 | -0.717 | 0.000 |
C5 | 2.248 | -0.535 | 0.000 |
H6 | 0.285 | 1.224 | 0.883 |
H7 | 0.285 | 1.224 | -0.883 |
H8 | 0.417 | -1.293 | 0.881 |
H9 | 0.417 | -1.293 | -0.881 |
H10 | 2.757 | -1.506 | 0.000 |
H11 | 2.579 | 0.019 | 0.888 |
H12 | 2.579 | 0.019 | -0.888 |
N1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.1679 | 2.6423 | 3.5197 | 4.9526 | 3.1665 | 3.1665 | 3.5662 | 3.5662 | 5.6924 | 5.2905 | 5.2905 | C2 | 1.1679 | 1.4744 | 2.5019 | 3.8507 | 2.0968 | 2.0968 | 2.7335 | 2.7335 | 4.6678 | 4.1675 | 4.1675 | C3 | 2.6423 | 1.4744 | 1.5372 | 2.5345 | 1.0981 | 1.0981 | 2.1611 | 2.1611 | 3.4913 | 2.7966 | 2.7966 | C4 | 3.5197 | 2.5019 | 1.5372 | 1.5290 | 2.1782 | 2.1782 | 1.0979 | 1.0979 | 2.1755 | 2.1797 | 2.1797 | C5 | 4.9526 | 3.8507 | 2.5345 | 1.5290 | 2.7796 | 2.7796 | 2.1684 | 2.1684 | 1.0964 | 1.0977 | 1.0977 | H6 | 3.1665 | 2.0968 | 1.0981 | 2.1782 | 2.7796 | 1.7652 | 2.5204 | 3.0761 | 3.7873 | 2.5915 | 3.1385 | H7 | 3.1665 | 2.0968 | 1.0981 | 2.1782 | 2.7796 | 1.7652 | 3.0761 | 2.5204 | 3.7873 | 3.1385 | 2.5915 | H8 | 3.5662 | 2.7335 | 2.1611 | 1.0979 | 2.1684 | 2.5204 | 3.0761 | 1.7617 | 2.5094 | 2.5292 | 3.0862 | H9 | 3.5662 | 2.7335 | 2.1611 | 1.0979 | 2.1684 | 3.0761 | 2.5204 | 1.7617 | 2.5094 | 3.0862 | 2.5292 | H10 | 5.6924 | 4.6678 | 3.4913 | 2.1755 | 1.0964 | 3.7873 | 3.7873 | 2.5094 | 2.5094 | 1.7736 | 1.7736 | H11 | 5.2905 | 4.1675 | 2.7966 | 2.1797 | 1.0977 | 2.5915 | 3.1385 | 2.5292 | 3.0862 | 1.7736 | 1.7755 | H12 | 5.2905 | 4.1675 | 2.7966 | 2.1797 | 1.0977 | 3.1385 | 2.5915 | 3.0862 | 2.5292 | 1.7736 | 1.7755 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 179.258 | C2 | C3 | C4 | 112.331 | |
C2 | C3 | H6 | 108.300 | C2 | C3 | H7 | 108.300 | |
C3 | C4 | C5 | 111.497 | C3 | C4 | H8 | 109.058 | |
C3 | C4 | H9 | 109.058 | C4 | C3 | H6 | 110.379 | |
C4 | C3 | H7 | 110.379 | C4 | C5 | H10 | 110.841 | |
C4 | C5 | H11 | 111.093 | C4 | C5 | H12 | 111.093 | |
C5 | C4 | H8 | 110.195 | C5 | C4 | H9 | 110.195 | |
H6 | C3 | H7 | 106.972 | H8 | C4 | H9 | 106.710 | |
H10 | C5 | H11 | 107.865 | H10 | C5 | H12 | 107.865 | |
H11 | C5 | H12 | 107.941 |